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Chemical structure of PAD2-IN-1

GC64367

PAD2-IN-1

Also known as N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(4-ethoxy-1-methylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide

PAD2-IN-1, a benzimidazole-based derivative, is a potent and selective protein arginine deiminase 2 (PAD2) inhibitor

ChemicalCAS2095109-82-1MW480.53FormulaC25H29FN6O3
CAS number
2095109-82-1
Molecular weight
480.53
Formula
C25H29FN6O3
InChIKey
AKTTZWGLDIDSGC-KRWDZBQOSA-N
Catalogue number
GC64367
Brand
GLPBIO
Computed properties PubChem CID 142365825 · XLogP 1.6 · TPSA 124 Ų · H-bond donors 3
XLogP
1.6
TPSA
124 Ų
H-bond donors
3
H-bond acceptors
6
Rotatable bonds
10
Heavy atoms
35

SMILES CCOC1=CC=CC2=C1N=C(N2C)[C@H](CCCN=C(CF)N)NC(=O)C3=CC=CC4=C3C(=O)NC4

Computed descriptors from PubChem (CID 142365825), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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